<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">339659</id>
  <title nil="true"/>
  <common-name>4-chloro-n-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline</common-name>
  <description>4-chloro-n-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is a chemical compound with the formula C24H28ClN3. It has an average molecular weight of 393.90 g/mol.</description>
  <cas>133307-94-5</cas>
  <pubchem-id>3077047</pubchem-id>
  <chemical-formula>C24H28ClN3</chemical-formula>
  <weight>393.9</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-08-30T23:01:07Z</created-at>
  <updated-at type="dateTime">2026-08-30T23:01:07Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>C1CCC2(C1)C3CCCC3=NC4=CC=CC=C4N2CCNC5=CC=C(C=C5)Cl</moldb-smiles>
  <moldb-formula>C24H28ClN3</moldb-formula>
  <moldb-inchi>InChI=1S/C24H28ClN3/c25-18-10-12-19(13-11-18)26-16-17-28-23-9-2-1-7-22(23)27-21-8-5-6-20(21)24(28)14-3-4-15-24/h1-2,7,9-13,20,26H,3-6,8,14-17H2</moldb-inchi>
  <moldb-inchikey>QVAWPGPIIWDLGB-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">393.1971756</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5.4</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM335552</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>4-chloro-n-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organoheterocyclic compounds</superklass>
  <klass>Benzodiazepines</klass>
  <subklass nil="true"/>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0290077</sync-id>
  <structure-inchikey>QVAWPGPIIWDLGB-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>220000c00000000000000000000000040100000080000000000000000000000000000000000000002100000000000000800000004080000040000000000000400000000000000000000000001000000000000000000000000004000000000080000010000000000000000000030100802000000000000000100800020108020000800000000000004080200000000100000000002000000000000100000004000000000000080000080080000000000000000000000000000000000000000000000000000022010000000010000000000000200200000000000000000000000040000040000000000000800002000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAcAAAAIAAAAIABBgBgAAAAAgIGAGAAAAAC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</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:40:06Z</structure-indexed-at>
</compound>
